3DMET: B01174

Universal description

 
Entry B01174
Name L-homocysteine; L-2-amino-4-mercaptobutyric acid; homocysteine
Formula C4H9NO2S
Weight 135.18
Canonical SMILES N[C@@H](CCS)C(=O)O
InChI 1/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1
KEGG C00155
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 135.187
LogP(o/w) -2.50573
SlogP -0.2818
LogS -0.46797
SMR 3.40822
TPSA (A2) 102.12
Number of rings 0
Number of atoms 17
   Chiral atoms 1
   H-bond acceptor 3
   H-bond donor 3
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 8
Number of bonds 16
   Single bonds 15
   Rotatable single bonds 3
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 123.125
ASA (A2) 304.374
VSA (A2) 157.162
Density 1.09797
Diameter 5
Dipole (debye) 0.848424
Globularity 0.142622
Potential energy (kcal/mol) 9.75021
   angle bend energy 2.88706
   electrostatic energy 0.930581
   non-bond energy 9.30922
   out-of-plane energy 0.0428804
   solvation energy -15.6714
   bond stretch-bend energy 0.376219
   torsion energy -3.92345
   Van del Waals energy 8.37864